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Density Functional Model for van der Waals Interactions: Unifying Many-Body Atomic Approaches with Nonlocal
Jan Hermann1,2, Alexandre Tkatchenko1
1Department of Physics and Materials Science, University of Luxembourg, L-1511 Luxembourg City, Luxembourg.
Physical Review Letters
|April 28, 2020
Summary
A new nonlocal many-body dispersion (MBD-NL) method unifies approaches to model van der Waals (vdW) interactions. This broadly applicable method enhances accuracy and efficiency for diverse molecules and materials.
Area of Science:
- Computational chemistry
- Materials science
- Condensed matter physics
Background:
- Noncovalent van der Waals (vdW) interactions are crucial for many chemical and physical phenomena.
- Current density-functional methods for vdW interactions employ diverse physical models, limiting their general applicability.
- A unified, broadly applicable model for vdW interactions is needed.
Purpose of the Study:
- To develop a general-purpose density functional model for van der Waals (vdW) interactions.
- To unify nonlocal vdW functionals and interatomic many-body methods.
- To create a method that is accurate and efficient across a wide range of systems.
Main Methods:
- Development of the nonlocal many-body dispersion (MBD-NL) method.
- Unification of nonlocal vdW functionals (for polarization) and interatomic methods (for many-body interactions).
Main Results:
- The MBD-NL method demonstrates increased accuracy and efficiency compared to existing vdW functionals.
- The method is broadly applicable to various systems, including molecules, soft and hard materials (ionic, metallic compounds), and organic-inorganic interfaces.
Conclusions:
- The MBD-NL method provides a unified and broadly applicable approach to modeling van der Waals interactions.
- This advancement improves the accuracy and efficiency of computational predictions for a wide range of materials and chemical systems.
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